calcium bis(2-carbamoylbenzoate)

C16H12CaN2O6 — CID 158845226

IUPACcalcium bis(2-carbamoylbenzoate)
SMILESNC(=O)c1ccccc1C(=O)[O-].NC(=O)c1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C8H7NO3.Ca/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-4H,(H2,9,10)(H,11,12);/q;;+2/p-2
InChIKeyIYSXOBZWVUXFDW-UHFFFAOYSA-L
MW368.36 g/mol
LogP-2.08
Rot. Bonds4

About calcium bis(2-carbamoylbenzoate)

calcium bis(2-carbamoylbenzoate) (PubChem CID 158845226) has the molecular formula C16H12CaN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is calcium bis(2-carbamoylbenzoate).

Molecular Properties

Compound Namecalcium bis(2-carbamoylbenzoate)
PubChem CID158845226
Molecular FormulaC16H12CaN2O6
Molecular Weight368.36 g/mol
Exact Mass368.03
IUPAC Namecalcium bis(2-carbamoylbenzoate)
SMILESNC(=O)c1ccccc1C(=O)[O-].NC(=O)c1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C8H7NO3.Ca/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-4H,(H2,9,10)(H,11,12);/q;;+2/p-2
InChIKeyIYSXOBZWVUXFDW-UHFFFAOYSA-L
XLogP-2.08
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-carbamoylbenzoate)?
The IUPAC name of calcium bis(2-carbamoylbenzoate) (CID 158845226) is calcium bis(2-carbamoylbenzoate).
What is the SMILES notation for calcium bis(2-carbamoylbenzoate)?
The canonical SMILES for calcium bis(2-carbamoylbenzoate) is NC(=O)c1ccccc1C(=O)[O-].NC(=O)c1ccccc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-carbamoylbenzoate)?
The InChIKey is IYSXOBZWVUXFDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H7NO3.Ca/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-4H,(H2,9,10)(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(2-carbamoylbenzoate)?
calcium bis(2-carbamoylbenzoate) has a molecular weight of 368.36 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-carbamoylbenzoate) is sourced from PubChem (CID 158845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).